Found 455 results

Search term: MF = 'C_{26}H_{27}NO_{6}S'
ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-{[(2,4,5-trimethylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate | C26H27NO6S

2-Methoxyethyl 2-methyl-5-{[(2,4,5-trimethylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC26H27NO6S
  • Average mass481.561 Da
  • Monoisotopic mass481.155914 Da
  • ChemSpider ID3284903

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methoxyethyl 2-methyl-5-{[(2,4,5-trimethylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-methyl-5-{[(2,4,5-trimethylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-{[(2,4,5-triméthylphényl)sulfonyl]amino}naphto[1,2-b]furane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 2-methyl-5-[[(2,4,5-trimethylphenyl)sulfonyl]amino]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 2-methyl-5-((2,4,5-trimethylphenyl)sulfonamido)naphtho[1,2-b]furan-3-carboxylate
2-methoxyethyl 2-methyl-5-(2,4,5-trimethylbenzenesulfonamido)naphtho[1,2-b]furan-3-carboxylate
2-methoxyethyl 2-methyl-5-(2,4,5-trimethylphenylsulfonamido)naphtho[1,2-b]furan-3-carboxylate
2-methoxyethyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
518033-04-0 [RN]
HJOBGGRIMPDWOT-UHFFFAOYSA-N

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/41640228 [DBID]
EU-0081707 [DBID]
ZINC02483499 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.8±34.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 132.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 7992.78
    ACD/KOC (pH 5.5): 21621.77
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 6897.68
    ACD/KOC (pH 7.4): 18659.35
    Polar Surface Area: 103 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 371.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-014  (Modified Grain method)
    Subcooled liquid VP: 1.43E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0004469
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -10.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5638
   Biowin2 (Non-Linear Model)     :   0.2950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9671  (months      )
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4320
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 16.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  2.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0715 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.363E+005
      Log Koc:  5.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.000 (BCF = 9998)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+009  hours   (1.627E+008 days)
    Half-Life from Model Lake :  4.26E+010  hours   (1.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0386          8.26         1000       
   Water     2.41            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement